ID: ALA4546558
PubChem CID: 59444291
Max Phase: Preclinical
Molecular Formula: C25H36ClN3O4
Molecular Weight: 478.03
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](C)CC(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C1
Standard InChI: InChI=1S/C25H36ClN3O4/c1-16(27-23(32)18-5-10-21(14-18)28-17(2)30)13-22(31)29-12-11-25(33,24(3,4)15-29)19-6-8-20(26)9-7-19/h6-9,16,18,21,33H,5,10-15H2,1-4H3,(H,27,32)(H,28,30)/t16-,18-,21-,25+/m1/s1
Standard InChI Key: ZDJYWQCDNKSYCH-JEYXGXKBSA-N
Molfile:
RDKit 2D
33 35 0 0 0 0 0 0 0 0999 V2000
4.6803 -5.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -5.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 -5.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -3.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6812 -4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 -3.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 -3.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 -2.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 -5.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5100 -5.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 -4.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8019 -3.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2168 -5.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2150 -6.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9254 -5.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6322 -5.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3408 -5.0848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0476 -5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7562 -5.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0458 -6.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5027 -5.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0509 -4.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6438 -4.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8442 -4.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9778 -3.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7907 -3.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1247 -2.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2696 -3.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6304 -6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -3.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
4 10 1 0
7 11 1 0
11 2 1 0
11 15 1 0
2 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
22 21 1 1
21 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 22 1 0
26 28 1 6
28 29 1 0
29 30 2 0
29 31 1 0
19 32 1 6
11 33 1 6
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 478.03 | Molecular Weight (Monoisotopic): 477.2394 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.61 | CX Basic pKa: ┄ | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -0.53 |
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Source(1):